2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

C22H22BrF5O2 — CID 140551271

About 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane

2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (PubChem CID 140551271) has the molecular formula C22H22BrF5O2 and a molecular weight of 493.31 g/mol. Its IUPAC name is 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

Molecular Properties

• Compound Name: 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• PubChem CID: 140551271
• Molecular Formula: C22H22BrF5O2
• Molecular Weight: 493.31 g/mol
• Exact Mass: 492.07
• IUPAC Name: 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
• SMILES: CCCCCC1COC(c2ccc(-c3cc(F)c(Br)c(F)c3C(F)F)c(F)c2)OC1
• InChI: InChI=1S/C22H22BrF5O2/c1-2-3-4-5-12-10-29-22(30-11-12)13-6-7-14(16(24)8-13)15-9-17(25)19(23)20(26)18(15)21(27)28/h6-9,12,21-22H,2-5,10-11H2,1H3
• InChIKey: KFRTZDIISISVGE-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.31
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The IUPAC name of 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane (CID 140551271) is 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane.

What is the SMILES notation for 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The canonical SMILES for 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(c2ccc(-c3cc(F)c(Br)c(F)c3C(F)F)c(F)c2)OC1.

What is the InChIKey of 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

The InChIKey is KFRTZDIISISVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF5O2/c1-2-3-4-5-12-10-29-22(30-11-12)13-6-7-14(16(24)8-13)15-9-17(25)19(23)20(26)18(15)21(27)28/h6-9,12,21-22H,2-5,10-11H2,1H3.

What are the key properties of 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane?

2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane has a molecular weight of 493.31 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 140551271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).